N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C32H36ClN5O6S — CID 44911471

IUPACN-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OCC)c(OCC)c(OCC)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H36ClN5O6S/c1-5-41-25-14-12-23(13-15-25)35-29(39)20-45-32-37-36-28(38(32)24-11-9-10-22(33)18-24)19-34-31(40)21-16-26(42-6-2)30(44-8-4)27(17-21)43-7-3/h9-18H,5-8,19-20H2,1-4H3,(H,34,40)(H,35,39)
InChIKeyQPNCPHMEQXFVAX-UHFFFAOYSA-N
MW654.19 g/mol
LogP6.18
Rot. Bonds16

About N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 44911471) has the molecular formula C32H36ClN5O6S and a molecular weight of 654.19 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID44911471
Molecular FormulaC32H36ClN5O6S
Molecular Weight654.19 g/mol
Exact Mass653.21
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OCC)c(OCC)c(OCC)c3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H36ClN5O6S/c1-5-41-25-14-12-23(13-15-25)35-29(39)20-45-32-37-36-28(38(32)24-11-9-10-22(33)18-24)19-34-31(40)21-16-26(42-6-2)30(44-8-4)27(17-21)43-7-3/h9-18H,5-8,19-20H2,1-4H3,(H,34,40)(H,35,39)
InChIKeyQPNCPHMEQXFVAX-UHFFFAOYSA-N
XLogP6.18
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.19
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
2,4-dichloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23798183
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911446
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912629

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 44911471) is N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(OCC)c(OCC)c(OCC)c3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is QPNCPHMEQXFVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O6S/c1-5-41-25-14-12-23(13-15-25)35-29(39)20-45-32-37-36-28(38(32)24-11-9-10-22(33)18-24)19-34-31(40)21-16-26(42-6-2)30(44-8-4)27(17-21)43-7-3/h9-18H,5-8,19-20H2,1-4H3,(H,34,40)(H,35,39).
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 654.19 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44911471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).